2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile

C23H23N3O2S2 — CID 42958397

IUPAC2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2SC2CCCCC2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-16-11-13-18(14-12-16)30(27,28)21(15-24)22-23(29-17-7-3-2-4-8-17)26-20-10-6-5-9-19(20)25-22/h5-6,9-14,17,21H,2-4,7-8H2,1H3
InChIKeyFJKVPUGGJCDBFY-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.40
Rot. Bonds5

About 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile

2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 42958397) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID42958397
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2SC2CCCCC2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-16-11-13-18(14-12-16)30(27,28)21(15-24)22-23(29-17-7-3-2-4-8-17)26-20-10-6-5-9-19(20)25-22/h5-6,9-14,17,21H,2-4,7-8H2,1H3
InChIKeyFJKVPUGGJCDBFY-UHFFFAOYSA-N
XLogP5.40
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617
N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2101695
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
CID 39992190
2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958409
2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
CID 3858690
(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile
CID 42387012

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile (CID 42958397) is 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2SC2CCCCC2)cc1.
What is the InChIKey of 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is FJKVPUGGJCDBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-16-11-13-18(14-12-16)30(27,28)21(15-24)22-23(29-17-7-3-2-4-8-17)26-20-10-6-5-9-19(20)25-22/h5-6,9-14,17,21H,2-4,7-8H2,1H3.
What are the key properties of 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile?
2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 437.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 42958397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).